fluxapyroxad_CONF24_octanol

Title:	fluxapyroxad_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422407
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF24_octanol
F	2.998292	2.252031	-2.960563
F	2.607660	0.113689	-3.172327
F	-1.351873	2.066611	2.703854
F	-3.896185	1.677915	-1.186752
F	-2.934902	3.184248	0.832289
O	0.270996	-0.717666	-1.354811
N	0.769294	-1.780778	0.580472
N	3.683285	1.272331	0.793454
N	3.600321	1.716529	-0.455725
C	-1.627842	-2.242847	0.507121
C	-0.302569	-2.692420	0.531058
C	2.090455	0.087818	-0.110461
C	-1.965610	-0.806889	0.595231
C	2.642996	1.014498	-1.018628
C	0.974200	-0.826293	-0.365213
C	2.801905	0.302642	1.053696
C	-2.648359	-3.186970	0.418064
C	-0.027196	-4.054667	0.515184
C	-2.791991	-0.230304	-0.364178
C	-1.476971	-0.029576	1.642750
C	-2.372040	-4.545044	0.395563
C	2.278015	1.222263	-2.449025
C	-1.056841	-4.980352	0.460900
C	4.609032	1.876959	1.724861
C	-1.809090	1.305862	1.707182
C	-3.112217	1.106742	-0.270758
C	-2.624632	1.891501	0.756808
H	1.507786	-1.978751	1.237876
H	2.731535	-0.144937	2.032720
H	-3.677482	-2.850666	0.395567
H	1.003246	-4.387453	0.530213
H	-3.170192	-0.809080	-1.196616
H	-0.850280	-0.454728	2.415189
H	1.219751	1.428557	-2.602658
H	-3.183211	-5.258691	0.339352
H	-0.828424	-6.037894	0.451488
H	4.084033	2.529266	2.420560
H	5.134210	1.105193	2.282053
H	5.330722	2.461334	1.162922

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.356795
F2	C22	1.364100
F3	C25	1.334594
F4	C26	1.334125
F5	C27	1.331600
O6	C15	1.218852
N7	H28	1.008337
N7	C15	1.359172
N7	C11	1.407986
N8	C24	1.445718
N8	N9	1.328399
N8	C16	1.335984
N9	C14	1.313841
C10	C13	1.477777
C10	C17	1.393110
C10	C11	1.399656
C11	C18	1.389892
C12	C14	1.410250
C12	C15	1.465102
C12	C16	1.381149
C13	C19	1.391338
C13	C20	1.392939
C14	C22	1.490776
C16	H29	1.078780
C17	C21	1.386082
C17	H30	1.082913
C18	H31	1.082951
C18	C23	1.385644
C19	C26	1.378029
C19	H32	1.082114
C20	C25	1.377624
C20	H33	1.081738
C21	H35	1.081873
C21	C23	1.386907
C22	H34	1.089074
C23	H36	1.081969
C24	H38	1.087151
C24	H37	1.088635
C24	H39	1.085406
C25	C27	1.382495
C26	C27	1.381839

Solvation input


CPCM Dielectric	-0.04089683Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1432.00787689	Eh
Nuclear Repulsion	2505.95365022	Eh
Electronic Energy	-3937.96152711	Eh
One Electron Energy	-6948.31458174	Eh
Two Electron Energy	3010.35305463	Eh
Potential Energy	-2858.70104964	Eh
Kinetic Energy	1426.69317275	Eh
Virial Ratio	2.00372519
Dispersion correction	-0.019513788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15472	-10.02445	1.13027
y	-21.94695	19.74120	-2.20574
z	12.41441	-8.75554	3.65887
μ [Debye]			11.23294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00787689	Eh
Final Single Point Energy	-1432.02739068
CPCM Dielectric	-0.04089683	Eh
Nuclear Repulsion	2505.95365022	Eh
Dispersion correction	-0.019513788	Eh

Report data

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